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Delphinidin 3-diglucoside

CAT: 0013-GTR19218157-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218157-01Size:5 mg
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Description
Delphinidin 3-diglucoside, also known as delphinidin 3-sophoroside, is a natural anthocyanin pigment found in pomegranate (Punica granatum) . This compound is utilized in research for its antioxidant properties and is investigated in both in vitro and in vivo models for potential bioactive effects.
CAS Number
59212-40-7
Smiles
O (C=1C (=[O+]C2=C (C1) C (O) =CC (O) =C2) C3=CC (O) =C (O) C (O) =C3) [C@H]4[C@H] (O[C@@H]5O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]5O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O4.[Cl-]
Molecular Formula
C27H31ClO17
Molecular Weight
662.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
CAS Number59212-40-7
PubChem CID166642511
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Molecular FormulaC27H31ClO17
Molecular Weight663.0
Topological Polar Surface Area281
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Heavy Atom Count45
Formal Charge0
Complexity919
SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O.[Cl-]
InChI
InChI=1S/C27H30O17.ClH/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8;/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34);1H/t16-,17-,19-,20-,21+,22+,23-,25-,26+,27-;/m1./s1
InChIKey
ZBBRSINDMOHREW-LAQQQXEUSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
CAS: 59212-40-7
CID: 166642511
Formula: C27H31ClO17
MW: 663.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight663.0
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Exact Mass662.1249772
Monoisotopic Mass662.1249772
Topological Polar Surface Area281 Ų
Heavy Atom Count45
Formal Charge0
Complexity919
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5824238Delphinidin 3-diglucoside
TBZ2092Delphinidin 3,5-diglucoside
TRC-D214665-5MGDelphinidin 3,5-Diglucoside (90%)
MBS5788682Delphinidin-3,5-O-diglucoside chloride
M39739Delphinidin-3-Rutinoside
RM-D120301-01Delphinidin chloride Impurity 1; Delphinidin 3-glucoside
M39737Delphinidin-3-Galactoside
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